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Ti4Cu4Pt3

Alexandria ALEX

Alex-ID: agm005709103 · Space group: Immm (#71)

Basic Information

Formula
Ti4Cu4Pt3
Alex-ID
agm005709103
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
158.82
ų
Cell a
2.7955
Å
Cell b
3.7617
Å
Cell c
15.2842
Å
α angle
97.07
°
β angle
95.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Cu4Pt3
Ti
4.00 · 36.4%
Cu
4.00 · 36.4%
Pt
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-0.4989
eV/atom
Corrected total energy
-71.9712
eV
Raw total energy
-71.9712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.5082
Total magnetisation
0.0159
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

TiCuPt Ti3Pt Cu

Computed at

2023-06-29 23:35:13.094875

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005709103).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005709103
data_agm005709103
_cell_length_a     2.79551
_cell_length_b     3.76171
_cell_length_c     15.28420
_cell_angle_alpha  97.06870
_cell_angle_beta   95.27312
_cell_angle_gamma  90.00179
_cell_volume       158.82003
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.54975 0.54903 0.09802 1.00000
  Ti2 Ti 0.45026 0.45100 0.90198 1.00000
  Ti3 Ti 0.81595 0.81692 0.63385 1.00000
  Ti4 Ti 0.18400 0.18311 0.36614 1.00000
  Cu1 Cu 0.09398 0.09272 0.18514 1.00000
  Cu2 Cu 0.26832 0.26945 0.53896 1.00000
  Cu3 Cu 0.73163 0.73057 0.46103 1.00000
  Cu4 Cu 0.90600 0.90730 0.81485 1.00000
  Pt1 Pt 0.63926 0.63847 0.27683 1.00000
  Pt2 Pt 0.36070 0.36155 0.72317 1.00000
  Pt3 Pt 0.00001 0.00002 0.00002 1.00000
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